Compound Detail
CHEMBL4466247
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COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(C(=O)Nc4ccc(C)nc4C)cccc23)n1
Basic Information
| ChEMBL ID | CHEMBL4466247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLERYFGMPLDBRW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
4.68
ALogP
8
HBA
3
HBD
122.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues... | 32297743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Tyrosine-protein kinase JAK1 | 1 |
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Tyrosine-protein kinase JAK2 | 1 |
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Unchecked | 1 |
| 32297743 | 10.1021/acs.jmedchem.9b01392 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine